CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-399.392471
Energy at 298.15K	-399.404839
HF Energy	-398.569444
Nuclear repulsion energy	391.604688

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3414	41.32
2	A	3561	3383	5.34
3	A	3164	3006	26.10
4	A	3141	2984	16.36
5	A	3126	2970	24.85
6	A	3106	2951	27.97
7	A	3088	2934	23.53
8	A	3075	2922	13.30
9	A	2976	2828	70.69
10	A	1696	1612	127.35
11	A	1594	1515	1.77
12	A	1582	1503	8.53
13	A	1565	1487	1.11
14	A	1493	1419	13.02
15	A	1409	1339	10.41
16	A	1387	1318	1.99
17	A	1381	1312	1.63
18	A	1369	1301	6.14
19	A	1342	1275	25.00
20	A	1296	1231	1.33
21	A	1275	1211	3.26
22	A	1247	1184	7.45
23	A	1229	1168	3.24
24	A	1160	1102	11.58
25	A	1141	1084	25.84
26	A	1113	1058	80.28
27	A	1090	1036	173.31
28	A	1007	957	21.30
29	A	969	921	21.55
30	A	946	898	0.69
31	A	917	871	7.25
32	A	883	839	32.74
33	A	849	806	37.60
34	A	788	749	10.40
35	A	727	691	48.77
36	A	662	629	114.08
37	A	628	597	105.94
38	A	589	560	40.21
39	A	514	488	16.26
40	A	489	464	35.83
41	A	351	333	3.91
42	A	267	253	2.09
43	A	169	161	0.94
44	A	41	39	0.87
45	A	34	32	0.39

Unscaled Zero Point Vibrational Energy (zpe) 32014.7 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 30417.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G

A	B	C
0.11443	0.05602	0.04508

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.150	0.810
C2	0.918	1.267	0.335
C3	2.037	0.514	-0.468
C4	1.533	-0.950	-0.571
N5	0.725	-1.095	0.668
C6	-1.370	0.181	-0.004
O7	-1.929	1.205	-0.426
O8	-1.904	-1.093	-0.162
H9	-0.361	0.296	1.860
H10	1.341	1.785	1.203
H11	0.389	2.013	-0.270
H12	2.982	0.542	0.087
H13	2.214	0.959	-1.455
H14	2.349	-1.682	-0.596
H15	0.933	-1.083	-1.494
H16	0.162	-1.945	0.714
H17	-2.762	-1.084	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5599	2.4832	2.3788	1.4788	1.5425	2.4763	2.4260	1.1019	2.1896	2.2003	3.1521	3.3114	3.3382	2.7957	2.1082	3.3047
C2	1.5599		1.5691	2.4724	2.3935	2.5559	2.9477	3.7118	2.2151	1.0962	1.0961	2.2014	2.2313	3.4077	2.9774	3.3209	4.4743
C3	2.4832	1.5691		1.5513	2.3669	3.4546	4.0256	4.2663	3.3494	2.2116	2.2359	1.0971	1.0974	2.2221	2.1954	3.3098	5.0604
C4	2.3788	2.4724	1.5513		1.4868	3.1674	4.0808	3.4645	3.3248	3.2653	3.1902	2.1811	2.2114	1.0966	1.1092	2.1262	4.2980
N5	1.4788	2.3935	2.3669	1.4868		2.5435	3.6782	2.7565	2.1301	2.9936	3.2639	2.8485	3.3090	2.1409	2.1720	1.0196	3.7239
C6	1.5425	2.5559	3.4546	3.1674	2.5435		1.2405	1.3895	2.1231	3.3741	2.5543	4.3685	3.9452	4.2022	3.0202	2.7169	1.9849
O7	2.4763	2.9477	4.0256	4.0808	3.6782	1.2405		2.3125	2.9173	3.6995	2.4602	4.9822	4.2765	5.1641	3.8163	3.9486	2.4449
O8	2.4260	3.7118	4.2663	3.4645	2.7565	1.3895	2.3125		2.8982	4.5470	3.8619	5.1581	4.7793	4.3157	3.1337	2.4006	0.9821
H9	1.1019	2.2151	3.3494	3.3248	2.1301	2.1231	2.9173	2.8982		2.3551	2.8368	3.7922	4.2505	4.1590	3.8506	2.5709	3.7310
H10	2.1896	1.0962	2.2116	3.2653	2.9936	3.3741	3.6995	4.5470	2.3551		1.7686	2.3412	2.9173	4.0341	3.9577	3.9417	5.3352
H11	2.2003	1.0961	2.2359	3.1902	3.2639	2.5543	2.4602	3.8619	2.8368	1.7686		3.0023	2.4180	4.1955	3.3730	4.0842	4.4337
H12	3.1521	2.2014	1.0971	2.1811	2.8485	4.3685	4.9822	5.1581	3.7922	2.3412	3.0023		1.7729	2.4114	3.0561	3.8113	6.0138
H13	3.3114	2.2313	1.0974	2.2114	3.3090	3.9452	4.2765	4.7793	4.2505	2.9173	2.4180	1.7729		2.7808	2.4112	4.1652	5.4409
H14	3.3382	3.4077	2.2221	1.0966	2.1409	4.2022	5.1641	4.3157	4.1590	4.0341	4.1955	2.4114	2.7808		1.7807	2.5631	5.1463
H15	2.7957	2.9774	2.1954	1.1092	2.1720	3.0202	3.8163	3.1337	3.8506	3.9577	3.3730	3.0561	2.4112	1.7807		2.4922	3.7921
H16	2.1082	3.3209	3.3098	2.1262	1.0196	2.7169	3.9486	2.4006	2.5709	3.9417	4.0842	3.8113	4.1652	2.5631	2.4922		3.3355
H17	3.3047	4.4743	5.0604	4.2980	3.7239	1.9849	2.4449	0.9821	3.7310	5.3352	4.4337	6.0138	5.4409	5.1463	3.7921	3.3355

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.051	C1	C2	H10	109.823
C1	C2	H11	110.662	C1	N5	C4	106.663
C1	N5	H16	113.823	C1	C6	O7	125.349
C1	C6	O8	111.568	C2	C1	N5	103.903
C2	C1	C6	110.943	C2	C1	H9	111.489
C2	C3	C4	104.806	C2	C3	H12	110.057
C2	C3	H13	112.400	C3	C2	H10	110.906
C3	C2	H11	112.852	C3	C4	N5	102.329
C3	C4	H14	112.984	C3	C4	H15	110.114
C4	C3	H12	109.702	C4	C3	H13	112.076
C4	N5	H16	114.776	N5	C1	C6	114.655
N5	C1	H9	110.399	N5	C4	H14	111.026
N5	C4	H15	112.775	C6	C1	H9	105.598
C6	O8	H17	112.506	O7	C6	O8	123.015
H10	C2	H11	107.553	H12	C3	H13	107.787
H14	C4	H15	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)